ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate

C12H15NO5 — CID 170872119

IUPACethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
SMILESCCOC(=O)/C=C/c1cc(C(=O)OCC)c(N)o1
InChIInChI=1S/C12H15NO5/c1-3-16-10(14)6-5-8-7-9(11(13)18-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3/b6-5+
InChIKeyGXKSIYIIONPJOV-AATRIKPKSA-N
MW253.25 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate

ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate (PubChem CID 170872119) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
PubChem CID170872119
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
SMILESCCOC(=O)/C=C/c1cc(C(=O)OCC)c(N)o1
InChIInChI=1S/C12H15NO5/c1-3-16-10(14)6-5-8-7-9(11(13)18-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3/b6-5+
InChIKeyGXKSIYIIONPJOV-AATRIKPKSA-N
XLogP1.61
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753
ethyl (E)-3-(2-methyl-1,3-oxazol-5-yl)prop-2-enoate
CID 83764600
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
CID 59523479
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate
CID 53441856
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
CID 175325699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate (CID 170872119) is ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate is CCOC(=O)/C=C/c1cc(C(=O)OCC)c(N)o1.
What is the InChIKey of ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate?
The InChIKey is GXKSIYIIONPJOV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-16-10(14)6-5-8-7-9(11(13)18-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3/b6-5+.
What are the key properties of ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate?
ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 170872119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).